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ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69903165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	6.33	-17.65	3	6	0	80	362.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.9	-36.97	2	6	-1	83	361.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	5.79	-48.21	2	6	-1	80	361.443	5	↓ MOL2 SDF SMILES Flexibase

69903167

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	7.7	-37.65	1	5	-1	74	365.862	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	6.85	-113.39	0	5	-2	74	364.854	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.26	-9.69	2	5	0	67	366.87	6	↓ MOL2 SDF SMILES Flexibase

69903168

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	7.87	-36.19	1	5	-1	74	365.862	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.07	-109.12	0	5	-2	74	364.854	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.23	-9.74	2	5	0	67	366.87	6	↓ MOL2 SDF SMILES Flexibase

69903180

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	8.15	-31.52	1	5	-1	74	349.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.3	-101.42	0	5	-2	74	348.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	9.84	-9.99	2	5	0	67	350.415	6	↓ MOL2 SDF SMILES Flexibase

69903183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	8.3	-31.26	1	5	-1	74	349.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.3	-102.28	0	5	-2	74	348.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	9.92	-10.09	2	5	0	67	350.415	6	↓ MOL2 SDF SMILES Flexibase

69903192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	8.76	-34.37	1	5	-1	74	345.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.9	-109.38	0	5	-2	74	344.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	10.44	-9.62	2	5	0	67	346.452	6	↓ MOL2 SDF SMILES Flexibase

69903194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	8.91	-34.4	1	5	-1	74	345.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.91	-110.36	0	5	-2	74	344.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	10.53	-9.65	2	5	0	67	346.452	6	↓ MOL2 SDF SMILES Flexibase

69903196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	8.12	-34.93	1	5	-1	74	349.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.22	-111.38	0	5	-2	74	348.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.89	-10.34	2	5	0	67	350.415	6	↓ MOL2 SDF SMILES Flexibase

69903198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	8.17	-34.97	1	5	-1	74	349.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.22	-111.88	0	5	-2	74	348.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.91	-10.45	2	5	0	67	350.415	6	↓ MOL2 SDF SMILES Flexibase

69903202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.75	-34.32	1	5	-1	74	345.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	7.88	-109.8	0	5	-2	74	344.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	10.44	-9.56	2	5	0	67	346.452	6	↓ MOL2 SDF SMILES Flexibase

69903204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.91	-34.61	1	5	-1	74	345.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	7.9	-110.83	0	5	-2	74	344.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	10.53	-9.65	2	5	0	67	346.452	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 452255
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 452255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=452255&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "452255"        

    });
</script>

ZINC 12

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